2-[ethyl(methyl)amino]-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]ethan-1-one

• ChemBase ID: 637653
• Molecular Formular: C18H28N6O2
• Molecular Mass: 360.45392
• Monoisotopic Mass: 360.22737417
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(C2)C(=O)CN(CC)C)NC
• Canonical SMILES: CCN(CC(=O)N1CCc2c(C1)c(nc(n2)NC)C(=O)N1CCCC1)C
• InChI: InChI=1S/C18H28N6O2/c1-4-22(3)12-15(25)24-10-7-14-13(11-24)16(21-18(19-2)20-14)17(26)23-8-5-6-9-23/h4-12H2,1-3H3,(H,19,20,21)
• InChIKey: FGLFIPYODIMQTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[ethyl(methyl)amino]-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]ethan-1-one
• IUPAC Traditional name: 2-[ethyl(methyl)amino]-1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
• Synonyms: 6-{[ethyl(methyl)amino]acetyl}-N-methyl-4-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.846166
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4774466
• LogD (pH = 7.4): -0.7520512
• Log P: -0.2227507
• Molar Refractivity: 102.6262 cm^3
• Polarizability: 37.764854 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.16
• LOG S: -2.15
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5